Project name: f1267dcb064a765

Status: done

Started: 2026-01-28 15:00:20
Chain sequence(s) A: AETVESCLAKPHTENSFTNVWKEGDSRYANYEGCLWNAGGVVVCTGDETQCYGHWVPIGLAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGYTYINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMFQGNRFRNRQGALTVYTGTFTQGTDPVKTYYQYTPVSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANAGGESGGGSGGGSEGGGSEGGGSEGGGSEGGGSGGGSGSGARSDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHSHYTQKSLSLSPGK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1267dcb064a765/tmp/folded.pdb                (00:08:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:14)
Show buried residues

Minimal score value
-3.3192
Maximal score value
1.6391
Average score
-0.9085
Total score value
-439.7319

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 A A -0.6214
2 E A -1.0706
3 T A -0.0888
4 V A 1.0150
5 E A -0.7175
6 S A -0.4160
7 C A 0.0000
8 L A 1.3445
9 A A 0.0442
10 K A -0.8313
11 P A -0.9199
12 H A -1.5413
13 T A -1.6841
14 E A -2.4630
15 N A -1.5334
16 S A 0.0000
17 F A 0.0000
18 T A 0.0000
19 N A -1.4482
20 V A -0.5599
21 W A -1.1634
22 K A -1.8278
23 E A -2.5576
24 G A -1.8304
25 D A -1.7271
26 S A -1.3411
27 R A 0.0000
28 Y A -0.2477
29 A A 0.0000
30 N A -0.8063
31 Y A -1.1820
32 E A -2.3619
33 G A -1.0510
34 C A 0.0000
35 L A 0.0000
36 W A 0.0000
37 N A -0.0709
38 A A -0.3653
39 G A -0.3887
40 G A -0.0316
41 V A 1.4620
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -1.0744
46 G A -1.4999
47 D A -2.2566
48 E A -1.5457
49 T A -1.2386
50 Q A -0.7329
51 C A 0.0000
52 Y A -0.3657
53 G A 0.0000
54 H A -1.3473
55 W A 0.0000
56 V A 0.0474
57 P A 0.0000
58 I A 1.6048
59 G A 1.4140
60 L A 1.1208
61 A A 0.5794
62 I A 0.7684
63 P A -1.0225
64 E A -2.9514
65 N A -3.1400
66 E A -3.3192
67 G A -2.6455
68 G A -2.3893
69 G A -1.7281
70 S A -1.7335
71 E A -2.6013
72 G A -1.8821
73 G A -1.5090
74 G A -1.6863
75 S A -1.5855
76 E A -2.3659
77 G A -1.8060
78 G A -1.3308
79 G A -1.3638
80 S A -1.6060
81 E A -2.4339
82 G A -1.8603
83 G A -1.6265
84 G A -1.5507
85 T A -1.4253
86 K A -2.4233
87 P A -1.8795
88 P A -1.7229
89 E A -2.4716
90 Y A -1.4063
91 G A -1.7289
92 D A -2.2756
93 T A -1.3212
94 P A -1.2268
95 I A -0.7706
96 P A -0.8836
97 G A 0.0000
98 Y A -0.5688
99 T A -0.0202
100 Y A 0.3132
101 I A -0.0728
102 N A -0.6743
103 P A 0.0000
104 L A -0.6704
105 D A -1.4694
106 G A -1.0794
107 T A -0.9285
108 Y A -1.1851
109 P A -1.2396
110 P A -1.5044
111 G A -1.8298
112 T A -1.8139
113 E A -2.1636
114 Q A -2.0211
115 N A 0.0000
116 P A -1.8164
117 A A 0.0000
118 N A -1.9594
119 P A -1.7318
120 N A -1.8651
121 P A -0.9592
122 S A -0.3888
123 L A 0.1422
124 E A -0.7890
125 E A -1.8558
126 S A -1.3008
127 Q A -1.1761
128 P A 0.0000
129 L A -0.4868
130 N A -0.8964
131 T A 0.0000
132 F A 0.0000
133 M A 0.2809
134 F A 0.0000
135 Q A 0.0000
136 G A -0.7997
137 N A 0.0000
138 R A 0.0052
139 F A 0.0000
140 R A -0.7804
141 N A -1.4872
142 R A -2.3578
143 Q A -2.0608
144 G A -1.2355
145 A A -1.2472
146 L A 0.0000
147 T A -0.4476
148 V A 0.0000
149 Y A 0.0519
150 T A -0.3024
151 G A -0.0723
152 T A 0.5530
153 F A 0.9487
154 T A 0.3175
155 Q A -1.0445
156 G A -1.1816
157 T A -0.9708
158 D A -1.7602
159 P A -0.9655
160 V A 0.1757
161 K A -0.7799
162 T A -0.2046
163 Y A -0.1824
164 Y A 0.0577
165 Q A 0.0967
166 Y A 0.0000
167 T A -0.4099
168 P A 0.0000
169 V A 0.0000
170 S A -0.7523
171 S A 0.0000
172 R A -1.9251
173 A A -1.1741
174 M A 0.0000
175 Y A 0.0000
176 D A -1.9527
177 A A 0.0000
178 Y A 0.0000
179 W A -0.9215
180 N A -1.7968
181 G A -1.4117
182 K A -1.9408
183 F A 0.0000
184 R A -1.5085
185 D A -1.1580
186 C A 0.0000
187 A A 0.0000
188 F A -0.3535
189 H A -0.3139
190 S A -0.0953
191 G A 0.0478
192 F A 0.9346
193 N A -0.8858
194 E A -2.2859
195 D A -2.3497
196 P A -0.9563
197 F A -0.0863
198 V A 1.0572
199 C A 0.0000
200 E A -1.0778
201 Y A -0.7951
202 Q A -0.7159
203 G A -0.8877
204 Q A -1.1712
205 S A -1.0990
206 S A -1.2324
207 D A -1.8324
208 L A 0.0000
209 P A -1.0722
210 Q A -1.2383
211 P A -1.2498
212 P A 0.0000
213 A A -0.6615
214 N A -1.1926
215 A A -1.1378
216 G A -1.4066
217 G A -1.9449
218 E A -2.8038
219 S A -1.9035
220 G A -1.6398
221 G A -1.2135
222 G A -1.0317
223 S A -0.8771
224 G A -1.0100
225 G A -1.0189
226 G A -1.3649
227 S A -1.5710
228 E A -2.3743
229 G A -1.7730
230 G A -1.4224
231 G A -1.2924
232 S A -1.5368
233 E A -2.3746
234 G A -1.8352
235 G A -1.3576
236 G A -1.3327
237 S A -1.5807
238 E A -2.3632
239 G A -1.7479
240 G A -1.4093
241 G A -1.3419
242 S A -1.6735
243 E A -2.3876
244 G A -1.7565
245 G A -1.4760
246 G A -0.9920
247 S A -0.8584
248 G A -1.0260
249 G A -1.0402
250 G A -1.0090
251 S A -0.8018
252 G A -0.8798
253 S A -0.6988
254 G A -1.0043
255 A A -1.1712
256 R A -2.5788
257 S A -2.3837
258 D A -3.2474
259 K A -3.0935
260 T A -1.7600
261 H A -1.4867
262 T A -0.5437
263 C A 0.3326
264 P A 0.0014
265 P A 0.1172
266 C A 0.5252
267 P A -0.3895
268 A A -0.2946
269 P A -0.3571
270 E A -1.0793
271 L A 0.7595
272 L A 0.8057
273 G A -0.4357
274 G A -0.0388
275 P A 0.0000
276 S A -0.1680
277 V A 0.0000
278 F A 0.0000
279 L A 0.0000
280 F A -0.2308
281 P A -0.6571
282 P A 0.0000
283 K A -1.7245
284 P A -0.9698
285 K A -0.6645
286 D A -0.9124
287 T A 0.0000
288 L A 0.1378
289 M A 0.8375
290 I A 1.6391
291 S A 0.2771
292 R A -0.7903
293 T A -0.5716
294 P A 0.0000
295 E A -1.2326
296 V A 0.0000
297 T A -0.3076
298 C A 0.0000
299 V A 0.2230
300 V A 0.0000
301 V A 0.0000
302 D A -1.4084
303 V A 0.0000
304 S A -2.0231
305 H A -2.5940
306 E A -2.9674
307 D A -2.6097
308 P A -2.6640
309 E A -3.1291
310 V A -1.9423
311 K A -2.2323
312 F A -1.1748
313 N A -1.2764
314 W A 0.0000
315 Y A -0.8487
316 V A -1.0401
317 D A -2.3074
318 G A -1.0291
319 V A 0.3919
320 E A -0.9673
321 V A -0.7382
322 H A -1.9570
323 N A -2.1780
324 A A -1.8664
325 K A -2.3515
326 T A -1.7610
327 K A -1.9233
328 P A -2.0295
329 R A -3.0054
330 E A -2.5607
331 E A -2.7081
332 Q A -1.5000
333 Y A 0.0435
334 N A -0.5850
335 S A -0.7755
336 T A -1.5411
337 Y A 0.0000
338 R A -1.9263
339 V A 0.0000
340 V A -0.7747
341 S A 0.0000
342 V A 0.0000
343 L A 0.0000
344 T A -0.7515
345 V A -0.1386
346 L A 0.5216
347 H A -0.1999
348 Q A -1.1072
349 D A -1.4553
350 W A 0.0000
351 L A -0.8924
352 N A -2.1402
353 G A -2.0365
354 K A -2.4219
355 E A -2.5139
356 Y A 0.0000
357 K A -1.7420
358 C A 0.0000
359 K A -1.5856
360 V A 0.0000
361 S A -1.4359
362 N A 0.0000
363 K A -2.5797
364 A A -1.0600
365 L A -0.3754
366 P A -0.2530
367 A A -0.4085
368 P A -0.9099
369 I A -0.7106
370 E A -2.1534
371 K A -1.4925
372 T A -1.1297
373 I A -0.5209
374 S A -1.3729
375 K A -1.2968
376 A A -1.1632
377 K A -2.3385
378 G A -1.9665
379 Q A -2.1094
380 P A -1.7062
381 R A -2.0104
382 E A -2.5463
383 P A 0.0000
384 Q A -1.2874
385 V A 0.0000
386 Y A 0.5803
387 T A 0.3619
388 L A 0.5949
389 P A -0.2125
390 P A -1.0081
391 S A -1.7642
392 R A -3.0825
393 E A -3.1915
394 E A -2.7890
395 M A -2.3529
396 T A -2.2034
397 K A -3.3141
398 N A -2.8815
399 Q A -2.5759
400 V A 0.0000
401 S A -0.6732
402 L A 0.0000
403 T A 0.0257
404 C A 0.0000
405 L A 0.5455
406 V A 0.0000
407 K A -0.4194
408 G A -1.1270
409 F A 0.0000
410 Y A -0.9391
411 P A 0.0000
412 S A 0.0739
413 D A -0.8435
414 I A -0.3723
415 A A -0.4066
416 V A 0.0000
417 E A -1.1214
418 W A 0.0000
419 E A -1.6186
420 S A 0.0000
421 N A -1.7393
422 G A -1.6962
423 Q A -2.2328
424 P A -1.9482
425 E A -1.9583
426 N A -2.3213
427 N A -2.1178
428 Y A -1.6395
429 K A -1.6695
430 T A -0.2876
431 T A 0.1833
432 P A 0.2711
433 P A 0.6611
434 V A 1.4770
435 L A 1.4013
436 D A -0.0055
437 S A -0.8304
438 D A -1.8566
439 G A -0.6751
440 S A 0.0000
441 F A 0.6517
442 F A 0.9909
443 L A 0.0000
444 Y A 0.6209
445 S A 0.0000
446 K A -1.2029
447 L A 0.0000
448 T A -1.2780
449 V A 0.0000
450 D A -2.2970
451 K A -2.6099
452 S A -2.1058
453 R A -1.9497
454 W A 0.0000
455 Q A -2.2917
456 Q A -2.0884
457 G A -1.1467
458 N A -0.8087
459 V A 0.2148
460 F A 0.0000
461 S A 0.0000
462 C A 0.0000
463 S A 0.0000
464 V A 0.0000
465 M A 0.0000
466 H A 0.0000
467 E A -0.7140
468 A A -1.1909
469 L A -1.0331
470 H A -1.1600
471 S A -0.4740
472 H A -0.4075
473 Y A 0.2734
474 T A -0.5466
475 Q A -0.8247
476 K A -1.1222
477 S A -0.3222
478 L A 0.2689
479 S A 0.0286
480 L A -0.3271
481 S A -0.6930
482 P A -1.0399
483 G A -1.4275
484 K A -2.0164
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3722 4.8623 View CSV PDB
4.5 -0.4474 4.8623 View CSV PDB
5.0 -0.5416 4.8623 View CSV PDB
5.5 -0.6377 4.8623 View CSV PDB
6.0 -0.7178 4.8623 View CSV PDB
6.5 -0.7681 4.8623 View CSV PDB
7.0 -0.7859 4.8623 View CSV PDB
7.5 -0.7812 4.8623 View CSV PDB
8.0 -0.7645 4.8623 View CSV PDB
8.5 -0.7406 4.8623 View CSV PDB
9.0 -0.7101 4.8623 View CSV PDB